[DFTB-Plus-User] Could not write HS

[Bálint Aradi]

Dear Alessandro,

in case the problem had been not solved yet: You need a binary compiled 
without MPI support. If the binary was compiled with MPI, it will refuse 
to write HS, no matter how you set up things. (Maybe, we should revisit 
this and allow for HS-writing in case only 1 process is used...)

You can easily get a "nompi" binary via Conda, if you need it.

Best regards,

Bálint

On 29.09.22 14:44, Alessandro LANDI wrote:
> Dear dftb+ users,
> I am trying to write the HS matrix using the section:
> 
> /Options = {
>    WriteAutotestTag = Yes
>    WriteHS = Yes
> }/
> /
> /
> However, I get the error:
> 
> / iSCC Total electronic   Diff electronic      SCC error
> ERROR!
> -> Writing of HS not working with MPI yet
> application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
> [unset]: write_line error; fd=-1 buf=:cmd=abort exitcode=1
> :
> system msg for write_line failure : Bad file descriptor/
> 
> I have tried to set OMP_NUM_THREADS to 1 and to eliminate the section 
> (Parallel {  UseOmpThreads = Yes}) or even to put Parallel {  
> UseOmpThreads = No}), but I was not able to overcome this problem.
> 
> I have tried version 18.2 or 19.1 but I get the same error. I have also 
> tried to search online or in the manual, but I found no solutions.
> Could you please suggest to me how I can obtain the file with the HS?
> 
> In the following I report my input.
> 
> Thank you.
> Best regards,
> Alessandro
> 
> 
> -----
> Geometry = GenFormat {
> <<< "dimer_1.gen"
> }
> Hamiltonian = DFTB {
>    SCC = Yes
>    SCCTolerance = 1.0E-008
>    MaxSCCIterations = 5000
>    MaxAngularMomentum = {
>      C = "p"
>      H = "s"
>    }
>    Charge = 0.000000000000000E+000
>    SpinPolarisation = {}
>    Eigensolver = Standard {}
>    SlaterKosterFiles = Type2FileNames{
>      Prefix = "Slako/"
>      Separator = "-"
>      Suffix = ".skf"
>    }
> }
> Options = {
>    WriteAutotestTag = Yes
>    WriteHS = Yes
> }
> Analysis = {
> WriteEigenvectors=Yes
> EigenvectorsAsTxt=Yes
> }
> ParserOptions = {
>    ParserVersion = 4
> }
> 
> 
> -- 
> Alessandro Landi, Research Fellow (RTD-A)
> Dipartimento di Chimica e Biologia "Adolfo Zambelli"
> Università degli Studi di Salerno
> Via Giovanni Paolo II, 132 - 84084 - Fisciano (SA)
> Phone number 089969597 / 089969390
> 
> _______________________________________________
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> DFTB-Plus-User at mailman.zfn.uni-bremen.de
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-- 
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/cms/people/b-aradi/


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